2-(3-chlorophenyl)ethan-1-amine

• ChemBase ID: 9431
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1c(cccc1Cl)CCN
• Canonical SMILES: NCCc1cccc(c1)Cl
• InChI: InChI=1S/C8H10ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
• InChIKey: NRHVNPYOTNGECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-chlorophenyl)ethanamine
• Synonyms: 3'-Chlorophenethylamine; 3-Chlorophenethylamine; 2-(3-Chlorophenyl)ethylamine; 2-(3-Chlorophenyl)ethanamine; 2-(3-CHLOROPHENYL)ETHYLAMINE; 3-氯苯乙胺; 2-(3-氯苯基)乙胺

Database IDs

• CAS Number: 13078-79-0
• MDL Number: MFCD00047957
• PubChem SID: 160972738; 24860866
• PubChem CID: 139381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0166552
• LogD (pH = 7.4): -0.29035562
• Log P: 1.9917201
• Molar Refractivity: 44.0912 cm^3
• Polarizability: 17.32006 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-113 °C/12 mmHg(lit.); 92°C/5mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.119 g/mL at 25 °C(lit.); 1.12
• Refractive Index: n20/D 1.549(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: ClC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 340847

Packaging
5, 25 g in glass bottle